LaOsN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989621 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

LaOsN3

MP-ID

mp-989621

Elements

Sites

Density

8.8037

g/cm³

Volume

140.01

Å³

Cell a

3.6795

Cell b

5.6702

Cell c

6.7111

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.19	6.7111	21.4	(0,0,1)
20.51	4.3312	1.7	(0,1,-1)
20.51	4.3312	1.7	(0,1,1)
24.19	3.6795	6.2	(1,0,0)
26.56	3.3555	31.4	(0,0,2)
30.97	2.8878	1.2	(0,1,-2)
30.97	2.8878	1.2	(0,1,2)
31.56	2.8351	28.5	(0,2,0)
31.91	2.8042	100.0	(1,1,-1)
31.91	2.8042	33.3	(1,1,1)
34.34	2.6116	3.3	(0,2,-1)
34.34	2.6116	3.3	(0,2,1)
39.68	2.2717	13.2	(1,1,-2)
39.68	2.2717	13.2	(1,1,2)
40.32	2.2370	10.4	(0,0,3)
41.71	2.1656	13.7	(0,2,-2)
41.71	2.1656	13.7	(0,2,2)
49.55	1.8397	13.2	(2,0,0)
50.38	1.8113	3.6	(1,1,-3)
50.38	1.8113	7.2	(1,-1,3)
50.38	1.8113	3.6	(1,1,3)
51.51	1.7743	1.5	(2,0,1)
52.08	1.7562	6.5	(0,2,-3)
52.08	1.7562	6.5	(0,2,3)

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Energy Properties

Formation Energy/atom

-0.61236

eV/atom

Energy/atom

-8.84800

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5474

eV/atom

Volume/atom

14.00

Å³

c/a Ratio

1.8239

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.1172

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.243%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7647

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.199

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadofwz aaadvrje aaaekvhe aaaeqixh aaafbhru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989621

Reference Citation

The crystal structure and related material properties of LaOsN3 were obtained from the Materials Project database (MP-ID: mp-989621, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67946810
_cell_length_b   5.67016090
_cell_length_c   6.71104745
_cell_angle_alpha   90.00002693
_cell_angle_beta   90.00001056
_cell_angle_gamma   89.99999994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaOsN3
_chemical_formula_sum   'La2 Os2 N6'
_cell_volume   140.01376512
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  -0.00000009  0.75000082  0.78824795  1.0
  La  La1  1  -0.00000010  0.24999716  0.21176001  1.0
  Os  Os2  1  0.50000034  0.74999857  0.19317965  1.0
  Os  Os3  1  0.49999954  0.24999592  0.80681453  1.0
  N  N4  1  0.49999958  0.49295855  0.59481095  1.0
  N  N5  1  0.50000004  -0.00000952  0.00000428  1.0
  N  N6  1  0.49999986  0.00704831  0.59480620  1.0
  N  N7  1  0.49999993  0.50705183  0.40518806  1.0
  N  N8  1  0.49999992  0.50000276  0.00000490  1.0
  N  N9  1  0.49999997  0.99295461  0.40518448  1.0

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